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Compound Detail

CHEMBL5592801

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CN(C)/C=C1\SC(=O)N(Cc2cn(CC(=O)c3ccc(Br)cc3)nn2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592801
Phase Preclinical
Structure Type MOL
InChI Key IJDHHDPCWFLQNS-GDNBJRDFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
2.52
ALogP
8
HBA
0
HBD
88.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrN5O3S
MW 450.32
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.00

Activity Summary

IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha amylase
CHEMBL6066863
 IC50 7.11 5.61 78.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha amylase IC50 = 77.98 nM 7.11 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875
Alpha amylase IC50 = 78000.0 nM 4.11 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875

Literature References

PubMed DOI Target Context # Activities
38943875 10.1016/j.ejmech.2024.116623 Alpha amylase 2

Data from ChEMBL 36 via Core Engine